CID 210131

20986-30-5

Structural Information

Molecular Formula
C33H30N6O3
SMILES
C[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=C[N+](=CC=C5)C
InChI
InChI=1S/C33H28N6O3/c1-38-20-17-29(18-21-38)34-26-13-15-28(16-14-26)36-32(41)24-7-5-23(6-8-24)31(40)35-27-11-9-25(10-12-27)33(42)37-30-4-3-19-39(2)22-30/h3-22H,1-2H3,(H2-,35,36,37,40,41,42)/p+2
InChIKey
JLIKUWUOGIWVME-UHFFFAOYSA-P
Compound name
4-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

558.2379 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.24518 239.4
[M+Na]+ 581.22712 239.2
[M-H]- 557.23062 251.3
[M+NH4]+ 576.27172 236.7
[M+K]+ 597.20106 221.9
[M+H-H2O]+ 541.23516 228.8
[M+HCOO]- 603.23610 257.7
[M+CH3COO]- 617.25175 247.4
[M+Na-2H]- 579.21257 245.9
[M]+ 558.23735 234.3
[M]- 558.23845 234.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.